(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol

C24H32N2O4 — CID 7202218

IUPAC(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCOCCCN(Cc1cccn1Cc1ccccc1)C[C@@H](O)COCc1ccco1
InChIInChI=1S/C24H32N2O4/c1-28-14-7-12-25(18-23(27)19-29-20-24-11-6-15-30-24)17-22-10-5-13-26(22)16-21-8-3-2-4-9-21/h2-6,8-11,13,15,23,27H,7,12,14,16-20H2,1H3/t23-/m1/s1
InChIKeyNTWYMOUIYVHECQ-HSZRJFAPSA-N
MW412.53 g/mol
LogP3.55
Rot. Bonds14

About (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol

(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 7202218) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
PubChem CID7202218
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCOCCCN(Cc1cccn1Cc1ccccc1)C[C@@H](O)COCc1ccco1
InChIInChI=1S/C24H32N2O4/c1-28-14-7-12-25(18-23(27)19-29-20-24-11-6-15-30-24)17-22-10-5-13-26(22)16-21-8-3-2-4-9-21/h2-6,8-11,13,15,23,27H,7,12,14,16-20H2,1H3/t23-/m1/s1
InChIKeyNTWYMOUIYVHECQ-HSZRJFAPSA-N
XLogP3.55
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 7296193
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93146968
1-[benzyl(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682208
(2S)-1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160750
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
1-(dibenzylamino)-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682210
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 7249283
(2S)-1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93161997
1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682220
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
1-(furan-2-ylmethoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 24713597
(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7216350

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 7202218) is (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol is COCCCN(Cc1cccn1Cc1ccccc1)C[C@@H](O)COCc1ccco1.
What is the InChIKey of (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The InChIKey is NTWYMOUIYVHECQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-28-14-7-12-25(18-23(27)19-29-20-24-11-6-15-30-24)17-22-10-5-13-26(22)16-21-8-3-2-4-9-21/h2-6,8-11,13,15,23,27H,7,12,14,16-20H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of 3.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 7202218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).