4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid

C23H31N3O4 — CID 67269712

IUPAC4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid
SMILESNCCCC(OC(=O)NCCCCN(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C23H31N3O4/c24-15-9-14-21(20-12-5-2-6-13-20)30-22(27)25-16-7-8-17-26(23(28)29)18-19-10-3-1-4-11-19/h1-6,10-13,21H,7-9,14-18,24H2,(H,25,27)(H,28,29)
InChIKeyNRZDTOJMSCZPNA-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.15
Rot. Bonds12

About 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid

4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid (PubChem CID 67269712) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid.

Molecular Properties

Compound Name4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid
PubChem CID67269712
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid
SMILESNCCCC(OC(=O)NCCCCN(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C23H31N3O4/c24-15-9-14-21(20-12-5-2-6-13-20)30-22(27)25-16-7-8-17-26(23(28)29)18-19-10-3-1-4-11-19/h1-6,10-13,21H,7-9,14-18,24H2,(H,25,27)(H,28,29)
InChIKeyNRZDTOJMSCZPNA-UHFFFAOYSA-N
XLogP4.15
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid
CID 158840357
N-[4-[3-aminopropyl(benzoyl)amino]butyl]benzamide
CID 162862869
6-amino-N-benzyl-N-[3-(3,3-diphenylpropylamino)-3-oxopropyl]hexanamide
CID 4541760
methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate
CID 67977497
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176
4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 67268995
1-(3-aminopropyl)-1-benzyl-3,3-dimethylurea
CID 107366332
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid?
The IUPAC name of 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid (CID 67269712) is 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid.
What is the SMILES notation for 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid?
The canonical SMILES for 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid is NCCCC(OC(=O)NCCCCN(Cc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid?
The InChIKey is NRZDTOJMSCZPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c24-15-9-14-21(20-12-5-2-6-13-20)30-22(27)25-16-7-8-17-26(23(28)29)18-19-10-3-1-4-11-19/h1-6,10-13,21H,7-9,14-18,24H2,(H,25,27)(H,28,29).
What are the key properties of 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid?
4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid has a molecular weight of 413.52 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid is sourced from PubChem (CID 67269712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).