2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid

C29H45N7O2 — CID 11540944

IUPAC2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid
SMILESCCCN(CCC)CCCCN(CC(=O)O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C29H45N7O2/c1-4-15-34(16-5-2)17-6-7-18-35(24-29(37)38)20-25-8-10-26(11-9-25)21-36(22-27-30-12-13-31-27)23-28-32-14-19-33(28)3/h8-14,19H,4-7,15-18,20-24H2,1-3H3,(H,30,31)(H,37,38)
InChIKeyJNXXPBBDFFUUKF-UHFFFAOYSA-N
MW523.73 g/mol
LogP4.13
Rot. Bonds19

About 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid

2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid (PubChem CID 11540944) has the molecular formula C29H45N7O2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid
PubChem CID11540944
Molecular FormulaC29H45N7O2
Molecular Weight523.73 g/mol
Exact Mass523.36
IUPAC Name2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid
SMILESCCCN(CCC)CCCCN(CC(=O)O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C29H45N7O2/c1-4-15-34(16-5-2)17-6-7-18-35(24-29(37)38)20-25-8-10-26(11-9-25)21-36(22-27-30-12-13-31-27)23-28-32-14-19-33(28)3/h8-14,19H,4-7,15-18,20-24H2,1-3H3,(H,30,31)(H,37,38)
InChIKeyJNXXPBBDFFUUKF-UHFFFAOYSA-N
XLogP4.13
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzylimidazole-2-carboxylic Acid
CID 1236690
CID 70694810
CID 70694810
KRH-3955 free base
CID 11950261
N-(4-{[bis(1H-imidazol-2-ylmethyl)-amino]-methyl}-benzyl)-N',N'-dipropylbutane-1,4-diamine
CID 10253296
N-(3-Imidazol-1-yl-propyl)-N'-(4-methyl-benzyl)-oxalamide
CID 3118074
1-[(4-Methylphenyl)methyl]imidazole-2-carboxylic acid
CID 141973510
1-[(4-Ethylphenyl)methyl]imidazole-2-carboxylic acid
CID 151999983
1-[[4-(Aminomethyl)phenyl]methyl]imidazole-2-carboxylic acid
CID 152333426
(2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid
CID 155553144
N-[2-(benzylamino)-2-oxoethyl]-N-butyl-2-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]acetamide
CID 137652288
(2R,3R)-2,3-dihydroxy-2-methylbutanedioic acid;N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine
CID 129631817
3-Ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-oxoimidazolidine-1-carboxamide
CID 91662672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid (CID 11540944) is 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid is CCCN(CCC)CCCCN(CC(=O)O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid?
The InChIKey is JNXXPBBDFFUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O2/c1-4-15-34(16-5-2)17-6-7-18-35(24-29(37)38)20-25-8-10-26(11-9-25)21-36(22-27-30-12-13-31-27)23-28-32-14-19-33(28)3/h8-14,19H,4-7,15-18,20-24H2,1-3H3,(H,30,31)(H,37,38).
What are the key properties of 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid?
2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid has a molecular weight of 523.73 g/mol, XLogP of 4.13, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 11540944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).