1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate

C22H31N5O4 — CID 89412892

IUPAC1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
SMILESCCC(CCN)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(N)c(OC)c2)c1
InChIInChI=1S/C22H31N5O4/c1-4-18(10-11-23)31-22(29)25-14(2)15-6-5-7-16(12-15)26-21(28)27-17-8-9-19(24)20(13-17)30-3/h5-9,12-14,18H,4,10-11,23-24H2,1-3H3,(H,25,29)(H2,26,27,28)/t14-,18?/m0/s1
InChIKeyNGGJTZXIAUNXPS-PIVQAISJSA-N
MW429.52 g/mol
LogP3.84
Rot. Bonds9

About 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate

1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate (PubChem CID 89412892) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
PubChem CID89412892
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
SMILESCCC(CCN)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(N)c(OC)c2)c1
InChIInChI=1S/C22H31N5O4/c1-4-18(10-11-23)31-22(29)25-14(2)15-6-5-7-16(12-15)26-21(28)27-17-8-9-19(24)20(13-17)30-3/h5-9,12-14,18H,4,10-11,23-24H2,1-3H3,(H,25,29)(H2,26,27,28)/t14-,18?/m0/s1
InChIKeyNGGJTZXIAUNXPS-PIVQAISJSA-N
XLogP3.84
TPSA140.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate
CID 59925038
[(3S)-oxolan-3-yl] N-[(1S)-1-[3-[(4-amino-3-ethoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
CID 89412884
1-(4-amino-3-methoxyphenyl)-3-(4-chlorophenyl)urea
CID 61240826
[(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate
CID 142962642
methyl N-[3-(4-aminobutan-2-yl)phenyl]carbamate
CID 115004244
N-[1-(3-acetamidophenyl)ethyl]-4-amino-3-methoxybutanamide
CID 103155311
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
N-[1-(3-acetamidophenyl)ethyl]-3-ethoxy-4-methoxybenzamide
CID 55585613
(2S)-N-[1-(3-acetamidophenyl)ethyl]-2-aminobutanamide;hydrochloride
CID 119282390
oxolan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoyl-methylamino]phenyl]ethyl]carbamate
CID 89412886
1-[3-[(E)-but-1-enoxy]-4-methoxyphenyl]-3-[(1S)-1-phenylethyl]urea
CID 71459465

Frequently Asked Questions

What is the IUPAC name of 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate?
The IUPAC name of 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate (CID 89412892) is 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate?
The canonical SMILES for 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate is CCC(CCN)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(N)c(OC)c2)c1.
What is the InChIKey of 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate?
The InChIKey is NGGJTZXIAUNXPS-PIVQAISJSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-4-18(10-11-23)31-22(29)25-14(2)15-6-5-7-16(12-15)26-21(28)27-17-8-9-19(24)20(13-17)30-3/h5-9,12-14,18H,4,10-11,23-24H2,1-3H3,(H,25,29)(H2,26,27,28)/t14-,18?/m0/s1.
What are the key properties of 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate?
1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 89412892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).