[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride

C14H21ClIN3O — CID 119623972

IUPAC[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(I)c[nH]1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C14H20IN3O.ClH/c15-11-7-13(17-9-11)14(19)18-5-3-12(4-6-18)16-8-10-1-2-10;/h7,9-10,12,16-17H,1-6,8H2;1H
InChIKeySCRABEOVQWYDPT-UHFFFAOYSA-N
MW409.70 g/mol
LogP2.65
Rot. Bonds4

About [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride

[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride (PubChem CID 119623972) has the molecular formula C14H21ClIN3O and a molecular weight of 409.70 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride
PubChem CID119623972
Molecular FormulaC14H21ClIN3O
Molecular Weight409.70 g/mol
Exact Mass409.04
IUPAC Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(I)c[nH]1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C14H20IN3O.ClH/c15-11-7-13(17-9-11)14(19)18-5-3-12(4-6-18)16-8-10-1-2-10;/h7,9-10,12,16-17H,1-6,8H2;1H
InChIKeySCRABEOVQWYDPT-UHFFFAOYSA-N
XLogP2.65
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-pyrrole-2-carboxamide
CID 573553
N-phenyl-1H-pyrrole-2-carboxamide
CID 899774
N-propargyl-1H-pyrrole-2-carboxamide
CID 16110305
6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
CID 638578
(4-Bromo-1H-pyrrol-2-yl)(piperidin-1-yl)methanone
CID 2766365
N-cyclohexyl-1-methylpyrrole-2-carboxamide
CID 24978957
N-methyl-N-(prop-2-yn-1-yl)-1H-pyrrole-2-carboxamide
CID 11008237
N-methyl-N-(1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 16110296
(R)-N-(alpha-Cyclohexylethyl)-1H-pyrrole-2-carboxamide
CID 16110298
N-[(1R)-1-cyclohexylethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 16110299
(S)-N-(alpha-Cyclohexylethyl)-1H-pyrrole-2-carboxamide
CID 16110303
N-[(1S)-1-cyclohexylethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 16110304

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride (CID 119623972) is [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride is Cl.O=C(c1cc(I)c[nH]1)N1CCC(NCC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride?
The InChIKey is SCRABEOVQWYDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O.ClH/c15-11-7-13(17-9-11)14(19)18-5-3-12(4-6-18)16-8-10-1-2-10;/h7,9-10,12,16-17H,1-6,8H2;1H.
What are the key properties of [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride?
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride has a molecular weight of 409.70 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-iodo-1H-pyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119623972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).