N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C26H33ClN4O3 — CID 70973511

IUPACN-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(C(C)N)n3)cc2)cc1Cl
InChIInChI=1S/C26H33ClN4O3/c1-16(2)34-24-10-9-20(14-22(24)27)26(33)29-21(11-12-32)13-18-5-7-19(8-6-18)23-15-31(4)25(30-23)17(3)28/h5-10,14-17,21,32H,11-13,28H2,1-4H3,(H,29,33)
InChIKeyMMANKJCEPVXEDN-UHFFFAOYSA-N
MW485.03 g/mol
LogP4.27
Rot. Bonds10

About N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 70973511) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
PubChem CID70973511
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC NameN-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(C(C)N)n3)cc2)cc1Cl
InChIInChI=1S/C26H33ClN4O3/c1-16(2)34-24-10-9-20(14-22(24)27)26(33)29-21(11-12-32)13-18-5-7-19(8-6-18)23-15-31(4)25(30-23)17(3)28/h5-10,14-17,21,32H,11-13,28H2,1-4H3,(H,29,33)
InChIKeyMMANKJCEPVXEDN-UHFFFAOYSA-N
XLogP4.27
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate
CID 68651856
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
3-chloro-N-[(2S)-4-hydroxy-1-[4-[1-methyl-2-[1-(sulfonylamino)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 89090892
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-3-amino-3-oxopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630051
N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630050
N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide
CID 68559102
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11497387
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 23629894
3-chloro-N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11699157
3-chloro-N-[4-hydroxy-1-[4-[1-methyl-2-[(1R)-1-(2-oxopyrrolidin-1-yl)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 69042746
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094
N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 69046098

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The IUPAC name of N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 70973511) is N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(C(C)N)n3)cc2)cc1Cl.
What is the InChIKey of N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The InChIKey is MMANKJCEPVXEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-16(2)34-24-10-9-20(14-22(24)27)26(33)29-21(11-12-32)13-18-5-7-19(8-6-18)23-15-31(4)25(30-23)17(3)28/h5-10,14-17,21,32H,11-13,28H2,1-4H3,(H,29,33).
What are the key properties of N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 485.03 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 70973511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).