tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C33H42N4O4 — CID 90767390

IUPACtert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1cccc(CNCC(c2ccccc2)c2ccccc2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H42N4O4/c1-32(2,3)40-30(38)36-29(37-31(39)41-33(4,5)6)35-22-25-15-13-14-24(20-25)21-34-23-28(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-20,28,34H,21-23H2,1-6H3,(H2,35,36,37,38,39)
InChIKeyRXWOYLJZCLVJJD-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.51
Rot. Bonds8

About tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 90767390) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID90767390
Molecular FormulaC33H42N4O4
Molecular Weight558.72 g/mol
Exact Mass558.32
IUPAC Nametert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1cccc(CNCC(c2ccccc2)c2ccccc2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H42N4O4/c1-32(2,3)40-30(38)36-29(37-31(39)41-33(4,5)6)35-22-25-15-13-14-24(20-25)21-34-23-28(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-20,28,34H,21-23H2,1-6H3,(H2,35,36,37,38,39)
InChIKeyRXWOYLJZCLVJJD-UHFFFAOYSA-N
XLogP6.51
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 107247607
tert-butyl N-[1-[[3-(methoxymethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 107250395
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate
CID 143717985
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
CID 154172525

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 90767390) is tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCc1cccc(CNCC(c2ccccc2)c2ccccc2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is RXWOYLJZCLVJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-32(2,3)40-30(38)36-29(37-31(39)41-33(4,5)6)35-22-25-15-13-14-24(20-25)21-34-23-28(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-20,28,34H,21-23H2,1-6H3,(H2,35,36,37,38,39).
What are the key properties of tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 558.72 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 90767390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).