N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide

C17H21N7O — CID 144632274

IUPACN-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(/C(N)=N/N=C(\N)c2ncccn2)cc1
InChIInChI=1S/C17H21N7O/c1-2-4-14(25)22-11-12-5-7-13(8-6-12)15(18)23-24-16(19)17-20-9-3-10-21-17/h3,5-10H,2,4,11H2,1H3,(H2,18,23)(H2,19,24)(H,22,25)
InChIKeyHXZJZSMDXRRVFV-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.92
Rot. Bonds7

About N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide

N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide (PubChem CID 144632274) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide
PubChem CID144632274
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC NameN-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(/C(N)=N/N=C(\N)c2ncccn2)cc1
InChIInChI=1S/C17H21N7O/c1-2-4-14(25)22-11-12-5-7-13(8-6-12)15(18)23-24-16(19)17-20-9-3-10-21-17/h3,5-10H,2,4,11H2,1H3,(H2,18,23)(H2,19,24)(H,22,25)
InChIKeyHXZJZSMDXRRVFV-UHFFFAOYSA-N
XLogP0.92
TPSA131.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
N-[(4-methylphenyl)methyl]butanamide
CID 835678
N-(pyrimidin-2-ylmethyl)butanamide
CID 89425553
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide
CID 145152753
4-[(butanoylamino)methyl]benzenesulfonyl chloride
CID 24688623
N-[(4-phenoxyphenyl)methyl]butanamide
CID 155214759
N-[[4-(aminomethyl)phenyl]methyl]heptanamide
CID 114751908
N-(pyridin-4-ylmethyl)dodecanamide
CID 4285447
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide?
The IUPAC name of N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide (CID 144632274) is N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide?
The canonical SMILES for N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(/C(N)=N/N=C(\N)c2ncccn2)cc1.
What is the InChIKey of N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide?
The InChIKey is HXZJZSMDXRRVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-2-4-14(25)22-11-12-5-7-13(8-6-12)15(18)23-24-16(19)17-20-9-3-10-21-17/h3,5-10H,2,4,11H2,1H3,(H2,18,23)(H2,19,24)(H,22,25).
What are the key properties of N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide?
N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide has a molecular weight of 339.40 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-N'-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]carbamimidoyl]phenyl]methyl]butanamide is sourced from PubChem (CID 144632274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).