tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate

C33H46Cl2N4O4 — CID 54261247

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N(CCCCN1CCCC1)Cc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H46Cl2N4O4/c1-32(2,3)42-30(40)36-29(39(31(41)43-33(4,5)6)24-26-13-17-28(35)18-14-26)38(23-25-11-15-27(34)16-12-25)22-10-9-21-37-19-7-8-20-37/h11-18H,7-10,19-24H2,1-6H3
InChIKeyRDQMFRPKNFOZSE-UHFFFAOYSA-N
MW633.66 g/mol
LogP8.40
Rot. Bonds9

About tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate

tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate (PubChem CID 54261247) has the molecular formula C33H46Cl2N4O4 and a molecular weight of 633.66 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate
PubChem CID54261247
Molecular FormulaC33H46Cl2N4O4
Molecular Weight633.66 g/mol
Exact Mass632.29
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N(CCCCN1CCCC1)Cc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H46Cl2N4O4/c1-32(2,3)42-30(40)36-29(39(31(41)43-33(4,5)6)24-26-13-17-28(35)18-14-26)38(23-25-11-15-27(34)16-12-25)22-10-9-21-37-19-7-8-20-37/h11-18H,7-10,19-24H2,1-6H3
InChIKeyRDQMFRPKNFOZSE-UHFFFAOYSA-N
XLogP8.40
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate
CID 10644376
tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate
CID 10649329
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
CID 22500480
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 11800563
(2S)-2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 28631806
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
N-[(4-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 71918194
tert-butyl N-benzyl-N-[2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate (CID 54261247) is tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N(CCCCN1CCCC1)Cc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate?
The InChIKey is RDQMFRPKNFOZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46Cl2N4O4/c1-32(2,3)42-30(40)36-29(39(31(41)43-33(4,5)6)24-26-13-17-28(35)18-14-26)38(23-25-11-15-27(34)16-12-25)22-10-9-21-37-19-7-8-20-37/h11-18H,7-10,19-24H2,1-6H3.
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate has a molecular weight of 633.66 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate is sourced from PubChem (CID 54261247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).