N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide

C19H35N5O2 — CID 111347772

IUPACN-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCC(=O)NC1CC1
InChIInChI=1S/C19H35N5O2/c1-2-20-19(21-12-6-8-17(25)23-16-10-11-16)22-13-7-15-24-14-5-3-4-9-18(24)26/h16H,2-15H2,1H3,(H,23,25)(H2,20,21,22)
InChIKeyJZFMLGPPKDJQAA-UHFFFAOYSA-N
MW365.52 g/mol
LogP1.39
Rot. Bonds10

About N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide (PubChem CID 111347772) has the molecular formula C19H35N5O2 and a molecular weight of 365.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide
PubChem CID111347772
Molecular FormulaC19H35N5O2
Molecular Weight365.52 g/mol
Exact Mass365.28
IUPAC NameN-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCC(=O)NC1CC1
InChIInChI=1S/C19H35N5O2/c1-2-20-19(21-12-6-8-17(25)23-16-10-11-16)22-13-7-15-24-14-5-3-4-9-18(24)26/h16H,2-15H2,1H3,(H,23,25)(H2,20,21,22)
InChIKeyJZFMLGPPKDJQAA-UHFFFAOYSA-N
XLogP1.39
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
3-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111348313
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347645
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348368
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347896
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348361
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111567321
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348629
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348291
methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate
CID 111147851

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide (CID 111347772) is N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide is CCN/C(=N\CCCN1CCCCCC1=O)NCCCC(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide?
The InChIKey is JZFMLGPPKDJQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2/c1-2-20-19(21-12-6-8-17(25)23-16-10-11-16)22-13-7-15-24-14-5-3-4-9-18(24)26/h16H,2-15H2,1H3,(H,23,25)(H2,20,21,22).
What are the key properties of N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide has a molecular weight of 365.52 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide is sourced from PubChem (CID 111347772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).