2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene

C21H31N5O — CID 156851516

IUPAC2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
SMILESCCc1ccccc1.[H]/N=C(\N)c1ccc(CNC(=O)C(C)NCCN)cc1
InChIInChI=1S/C13H21N5O.C8H10/c1-9(17-7-6-14)13(19)18-8-10-2-4-11(5-3-10)12(15)16;1-2-8-6-4-3-5-7-8/h2-5,9,17H,6-8,14H2,1H3,(H3,15,16)(H,18,19);3-7H,2H2,1H3
InChIKeyAZLWOUVUKQWHAV-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.77
Rot. Bonds8

About 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene

2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene (PubChem CID 156851516) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene.

Molecular Properties

Compound Name2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
PubChem CID156851516
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
SMILESCCc1ccccc1.[H]/N=C(\N)c1ccc(CNC(=O)C(C)NCCN)cc1
InChIInChI=1S/C13H21N5O.C8H10/c1-9(17-7-6-14)13(19)18-8-10-2-4-11(5-3-10)12(15)16;1-2-8-6-4-3-5-7-8/h2-5,9,17H,6-8,14H2,1H3,(H3,15,16)(H,18,19);3-7H,2H2,1H3
InChIKeyAZLWOUVUKQWHAV-UHFFFAOYSA-N
XLogP1.77
TPSA117.02 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate
CID 167844937
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
CID 159029340
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
CID 147649083
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
CID 149023227
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 156653793
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide
CID 148566938
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
CID 153286744
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
CID 21131918

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene?
The IUPAC name of 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene (CID 156851516) is 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene.
What is the SMILES notation for 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene?
The canonical SMILES for 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene is CCc1ccccc1.[H]/N=C(\N)c1ccc(CNC(=O)C(C)NCCN)cc1.
What is the InChIKey of 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene?
The InChIKey is AZLWOUVUKQWHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O.C8H10/c1-9(17-7-6-14)13(19)18-8-10-2-4-11(5-3-10)12(15)16;1-2-8-6-4-3-5-7-8/h2-5,9,17H,6-8,14H2,1H3,(H3,15,16)(H,18,19);3-7H,2H2,1H3.
What are the key properties of 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene?
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene has a molecular weight of 369.51 g/mol, XLogP of 1.77, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene is sourced from PubChem (CID 156851516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).