[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate

C27H31N3O6 — CID 59544676

IUPAC[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCOc1cc([C@H](C)OC(=O)N[C@@H](C)c2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIInChI=1S/C27H31N3O6/c1-16(18-10-12-19(13-11-18)26(31)30-22-9-7-6-8-21(22)28)29-27(32)36-17(2)20-14-23(33-3)25(35-5)24(15-20)34-4/h6-17H,28H2,1-5H3,(H,29,32)(H,30,31)/t16-,17-/m0/s1
InChIKeySFCXIXGHZDSXMK-IRXDYDNUSA-N
MW493.56 g/mol
LogP5.10
Rot. Bonds9

About [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate

[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate (PubChem CID 59544676) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate
PubChem CID59544676
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCOc1cc([C@H](C)OC(=O)N[C@@H](C)c2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIInChI=1S/C27H31N3O6/c1-16(18-10-12-19(13-11-18)26(31)30-22-9-7-6-8-21(22)28)29-27(32)36-17(2)20-14-23(33-3)25(35-5)24(15-20)34-4/h6-17H,28H2,1-5H3,(H,29,32)(H,30,31)/t16-,17-/m0/s1
InChIKeySFCXIXGHZDSXMK-IRXDYDNUSA-N
XLogP5.10
TPSA121.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
CID 59544707
4-(1-aminoethyl)-N-(2-methoxyphenyl)benzamide
CID 82023811
2,4,5-trimethoxy-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55714675
2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide
CID 67122353
3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 46467235
3,4,5-trimethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 673819
N-(2-butan-2-ylphenyl)-3,4,5-trimethoxybenzamide
CID 11841254
3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
CID 4001036
N-(2-aminophenyl)-6-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pyridine-3-carboxamide
CID 175347336
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
3-amino-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide
CID 119720284
3-amino-N-(2-fluorophenyl)-4-methoxybenzamide
CID 16789472

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate (CID 59544676) is [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate is COc1cc([C@H](C)OC(=O)N[C@@H](C)c2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC.
What is the InChIKey of [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is SFCXIXGHZDSXMK-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-16(18-10-12-19(13-11-18)26(31)30-22-9-7-6-8-21(22)28)29-27(32)36-17(2)20-14-23(33-3)25(35-5)24(15-20)34-4/h6-17H,28H2,1-5H3,(H,29,32)(H,30,31)/t16-,17-/m0/s1.
What are the key properties of [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate?
[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 493.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 59544676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).