N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide

C21H35N5O — CID 111260929

IUPACN-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC2CCCN2CC)c1
InChIInChI=1S/C21H35N5O/c1-4-9-20(27)25-18-11-7-10-17(14-18)15-23-21(22-5-2)24-16-19-12-8-13-26(19)6-3/h7,10-11,14,19H,4-6,8-9,12-13,15-16H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyVXPSCQGVSCWINS-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.96
Rot. Bonds9

About N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide

N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111260929) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
PubChem CID111260929
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC NameN-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCC2CCCN2CC)c1
InChIInChI=1S/C21H35N5O/c1-4-9-20(27)25-18-11-7-10-17(14-18)15-23-21(22-5-2)24-16-19-12-8-13-26(19)6-3/h7,10-11,14,19H,4-6,8-9,12-13,15-16H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyVXPSCQGVSCWINS-UHFFFAOYSA-N
XLogP2.96
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110957727
N-[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111077121
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111607111
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110980962
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111262239
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842636
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094
N-[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111046784

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide (CID 111260929) is N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCC2CCCN2CC)c1.
What is the InChIKey of N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is VXPSCQGVSCWINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-4-9-20(27)25-18-11-7-10-17(14-18)15-23-21(22-5-2)24-16-19-12-8-13-26(19)6-3/h7,10-11,14,19H,4-6,8-9,12-13,15-16H2,1-3H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide?
N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 373.55 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111260929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).