benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid

C18H30N4O5 — CID 135207371

IUPACbenzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCCCC(=O)O.O=C(NCCCO)OCc1ccccc1
InChIInChI=1S/C11H15NO3.C7H15N3O2/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10;8-7(9)10-5-3-1-2-4-6(11)12/h1-3,5-6,13H,4,7-9H2,(H,12,14);1-5H2,(H,11,12)(H4,8,9,10)
InChIKeyFCENPQKFFZTMDB-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.20
Rot. Bonds11

About benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid

benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid (PubChem CID 135207371) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

Compound Namebenzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
PubChem CID135207371
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Namebenzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCCCC(=O)O.O=C(NCCCO)OCc1ccccc1
InChIInChI=1S/C11H15NO3.C7H15N3O2/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10;8-7(9)10-5-3-1-2-4-6(11)12/h1-3,5-6,13H,4,7-9H2,(H,12,14);1-5H2,(H,11,12)(H4,8,9,10)
InChIKeyFCENPQKFFZTMDB-UHFFFAOYSA-N
XLogP1.20
TPSA160.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
CID 130468290
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 57249032
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 70399223
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
CID 70864893

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid?
The IUPAC name of benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid (CID 135207371) is benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid.
What is the SMILES notation for benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid?
The canonical SMILES for benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid is NC(N)=NCCCCCC(=O)O.O=C(NCCCO)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid?
The InChIKey is FCENPQKFFZTMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.C7H15N3O2/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10;8-7(9)10-5-3-1-2-4-6(11)12/h1-3,5-6,13H,4,7-9H2,(H,12,14);1-5H2,(H,11,12)(H4,8,9,10).
What are the key properties of benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid?
benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 382.46 g/mol, XLogP of 1.20, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 135207371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).