N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide

C27H29N3O3 — CID 3994766

IUPACN-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCC1
InChIInChI=1S/C27H29N3O3/c31-26(28-18-21-9-6-16-33-21)24-17-20(12-13-25(24)30-14-3-4-15-30)29-27(32)23-11-5-8-19-7-1-2-10-22(19)23/h1-2,5,7-8,10-13,17,21H,3-4,6,9,14-16,18H2,(H,28,31)(H,29,32)
InChIKeyGEZGGHLRYQSREB-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.60
Rot. Bonds6

About N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide

N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide (PubChem CID 3994766) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
PubChem CID3994766
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCC1
InChIInChI=1S/C27H29N3O3/c31-26(28-18-21-9-6-16-33-21)24-17-20(12-13-25(24)30-14-3-4-15-30)29-27(32)23-11-5-8-19-7-1-2-10-22(19)23/h1-2,5,7-8,10-13,17,21H,3-4,6,9,14-16,18H2,(H,28,31)(H,29,32)
InChIKeyGEZGGHLRYQSREB-UHFFFAOYSA-N
XLogP4.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3283955
5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5228862
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 4587542
5-[(2,4-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5109469
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5178487
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
N-[3-(cyclopropylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42755975
5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
2-(4-benzylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98324626
N-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42756994

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide?
The IUPAC name of N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide (CID 3994766) is N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide is O=C(NCC1CCCO1)c1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCC1.
What is the InChIKey of N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide?
The InChIKey is GEZGGHLRYQSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-26(28-18-21-9-6-16-33-21)24-17-20(12-13-25(24)30-14-3-4-15-30)29-27(32)23-11-5-8-19-7-1-2-10-22(19)23/h1-2,5,7-8,10-13,17,21H,3-4,6,9,14-16,18H2,(H,28,31)(H,29,32).
What are the key properties of N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide?
N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3994766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).