N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide

C22H22N4O2 — CID 139978646

IUPACN-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide
SMILESO=C(NCCCO)c1cc(-c2cccc3ccccc23)cn1Cc1cnc[nH]1
InChIInChI=1S/C22H22N4O2/c27-10-4-9-24-22(28)21-11-17(13-26(21)14-18-12-23-15-25-18)20-8-3-6-16-5-1-2-7-19(16)20/h1-3,5-8,11-13,15,27H,4,9-10,14H2,(H,23,25)(H,24,28)
InChIKeyFEGHTVLIZYRSBK-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.19
Rot. Bonds7

About N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide

N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide (PubChem CID 139978646) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide
PubChem CID139978646
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide
SMILESO=C(NCCCO)c1cc(-c2cccc3ccccc23)cn1Cc1cnc[nH]1
InChIInChI=1S/C22H22N4O2/c27-10-4-9-24-22(28)21-11-17(13-26(21)14-18-12-23-15-25-18)20-8-3-6-16-5-1-2-7-19(16)20/h1-3,5-8,11-13,15,27H,4,9-10,14H2,(H,23,25)(H,24,28)
InChIKeyFEGHTVLIZYRSBK-UHFFFAOYSA-N
XLogP3.19
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-butylimidazol-4-yl)methyl]-N-(3-methoxypropyl)-4-naphthalen-1-ylpyrrole-2-carboxamide
CID 139978647
N-(3-methoxypropyl)-4-naphthalen-1-yl-1-[[3-[(1-propanoylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]pyrrole-2-carboxamide
CID 139904500
1-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 65231356
methyl 2-[[1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18670879
N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114609933
4-naphthalen-1-ylbenzoic acid
CID 2760151
N-(3-hydroxypropyl)phenanthro[9,10-b]quinoxaline-11-carboxamide
CID 3105372
N-[2-(2-fluorophenyl)ethyl]-2-(1H-imidazol-5-yl)acetamide
CID 110684086
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride
CID 11606761
N-[2-(1H-imidazol-5-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 65231406
N-(3-methoxypropyl)-4-naphthalen-1-yl-2-[[3-(3-phenylmethoxypropyl)imidazol-4-yl]methyl]pyrrole-1-carboxamide
CID 139935698
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 11634683

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide (CID 139978646) is N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide is O=C(NCCCO)c1cc(-c2cccc3ccccc23)cn1Cc1cnc[nH]1.
What is the InChIKey of N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide?
The InChIKey is FEGHTVLIZYRSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-10-4-9-24-22(28)21-11-17(13-26(21)14-18-12-23-15-25-18)20-8-3-6-16-5-1-2-7-19(16)20/h1-3,5-8,11-13,15,27H,4,9-10,14H2,(H,23,25)(H,24,28).
What are the key properties of N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide?
N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-2-carboxamide is sourced from PubChem (CID 139978646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).