4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide

C18H35N5O — CID 111324658

IUPAC4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCCCN1CCCCCC1
InChIInChI=1S/C18H35N5O/c1-19-18(20-11-6-8-17(24)22-16-9-10-16)21-12-7-15-23-13-4-2-3-5-14-23/h16H,2-15H2,1H3,(H,22,24)(H2,19,20,21)
InChIKeyGTFHIYFVUGGSPP-UHFFFAOYSA-N
MW337.51 g/mol
LogP1.48
Rot. Bonds9

About 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide

4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide (PubChem CID 111324658) has the molecular formula C18H35N5O and a molecular weight of 337.51 g/mol. Its IUPAC name is 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
PubChem CID111324658
Molecular FormulaC18H35N5O
Molecular Weight337.51 g/mol
Exact Mass337.28
IUPAC Name4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCCCN1CCCCCC1
InChIInChI=1S/C18H35N5O/c1-19-18(20-11-6-8-17(24)22-16-9-10-16)21-12-7-15-23-13-4-2-3-5-14-23/h16H,2-15H2,1H3,(H,22,24)(H2,19,20,21)
InChIKeyGTFHIYFVUGGSPP-UHFFFAOYSA-N
XLogP1.48
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.48
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-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463
4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111947474
N-cyclopropyl-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide
CID 111125811
N-cyclohexyl-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111417036
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111325399
N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111324449
N-cyclopropyl-4-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111222561
1-cyclopropyl-3-(3-piperidin-1-ylpropyl)urea
CID 55457976
N-cyclopropyl-4-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]butanamide
CID 111002059
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 111325368
N-cyclopropyl-4-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111891245
N-cyclopropyl-4-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]butanamide
CID 111204664

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide?
The IUPAC name of 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide (CID 111324658) is 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide?
The canonical SMILES for 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide is C/N=C(\NCCCC(=O)NC1CC1)NCCCN1CCCCCC1.
What is the InChIKey of 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide?
The InChIKey is GTFHIYFVUGGSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O/c1-19-18(20-11-6-8-17(24)22-16-9-10-16)21-12-7-15-23-13-4-2-3-5-14-23/h16H,2-15H2,1H3,(H,22,24)(H2,19,20,21).
What are the key properties of 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide?
4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide has a molecular weight of 337.51 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide is sourced from PubChem (CID 111324658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).