N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide

C18H28N4O — CID 111135367

IUPACN-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)NCCc1ccccc1
InChIInChI=1S/C18H28N4O/c1-2-19-18(21-14-12-15-7-4-3-5-8-15)20-13-6-9-17(23)22-16-10-11-16/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyVKXVIHKRJHWAFP-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.84
Rot. Bonds9

About N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide

N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide (PubChem CID 111135367) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide
PubChem CID111135367
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)NCCc1ccccc1
InChIInChI=1S/C18H28N4O/c1-2-19-18(21-14-12-15-7-4-3-5-8-15)20-13-6-9-17(23)22-16-10-11-16/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyVKXVIHKRJHWAFP-UHFFFAOYSA-N
XLogP1.84
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-cyclopropyl-4-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 111649683
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111130382
N-cyclopentyl-3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propanamide
CID 111396207
2-(2-cyclopropylethyl)-1-ethyl-3-(2-phenylethyl)guanidine
CID 111604893
4-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111946619
N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide
CID 111170018
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111943365
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111362741

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide (CID 111135367) is N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide is CCN/C(=N\CCCC(=O)NC1CC1)NCCc1ccccc1.
What is the InChIKey of N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide?
The InChIKey is VKXVIHKRJHWAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-19-18(21-14-12-15-7-4-3-5-8-15)20-13-6-9-17(23)22-16-10-11-16/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide?
N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide has a molecular weight of 316.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide is sourced from PubChem (CID 111135367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).