tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate

C25H33N3O3 — CID 46556916

IUPACtert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)26-21-13-11-19(12-14-21)17-23(29)27(4)18-20-9-5-6-10-22(20)28-15-7-8-16-28/h5-6,9-14H,7-8,15-18H2,1-4H3,(H,26,30)
InChIKeyDAYBFHPZOBDECZ-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.83
Rot. Bonds6

About tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate (PubChem CID 46556916) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate
PubChem CID46556916
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)26-21-13-11-19(12-14-21)17-23(29)27(4)18-20-9-5-6-10-22(20)28-15-7-8-16-28/h5-6,9-14H,7-8,15-18H2,1-4H3,(H,26,30)
InChIKeyDAYBFHPZOBDECZ-UHFFFAOYSA-N
XLogP4.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 55696576
tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 46556752
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
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ethyl N-[3-[methyl-[(2-piperidin-1-ylphenyl)methyl]carbamoyl]phenyl]carbamate
CID 24551621
3-(2-bromophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 52669946
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 55416261
3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 56566423
tert-butyl N-[4-[2-[1-(furan-2-yl)ethyl-methylamino]-2-oxoethyl]phenyl]carbamate
CID 78852970
tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate
CID 78847600
4-N-methyl-1-N-phenyl-4-N-[(2-pyrrolidin-1-ylphenyl)methyl]piperidine-1,4-dicarboxamide
CID 9361588

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate (CID 46556916) is tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate is CN(Cc1ccccc1N1CCCC1)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate?
The InChIKey is DAYBFHPZOBDECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)26-21-13-11-19(12-14-21)17-23(29)27(4)18-20-9-5-6-10-22(20)28-15-7-8-16-28/h5-6,9-14H,7-8,15-18H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 46556916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).